1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one

C21H20N4OS — CID 979829

IUPAC1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
SMILESCc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1
InChIInChI=1S/C21H20N4OS/c1-15-14-27-21(24(15)17-10-6-4-7-11-17)22-19-16(2)23(3)25(20(19)26)18-12-8-5-9-13-18/h4-14H,1-3H3/b22-21-
InChIKeyZDHQMVWVYASONH-DQRAZIAOSA-N
MW376.49 g/mol
LogP3.88
Rot. Bonds3

About 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one (PubChem CID 979829) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
PubChem CID979829
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
SMILESCc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1
InChIInChI=1S/C21H20N4OS/c1-15-14-27-21(24(15)17-10-6-4-7-11-17)22-19-16(2)23(3)25(20(19)26)18-12-8-5-9-13-18/h4-14H,1-3H3/b22-21-
InChIKeyZDHQMVWVYASONH-DQRAZIAOSA-N
XLogP3.88
TPSA44.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one (CID 979829) is 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one is Cc1cs/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n1-c1ccccc1.
What is the InChIKey of 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one?
The InChIKey is ZDHQMVWVYASONH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-15-14-27-21(24(15)17-10-6-4-7-11-17)22-19-16(2)23(3)25(20(19)26)18-12-8-5-9-13-18/h4-14H,1-3H3/b22-21-.
What are the key properties of 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one has a molecular weight of 376.49 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 979829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).